CID 501122

2-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile

Structural Information

Molecular Formula
C13H10N2O3S
SMILES
C1=CC=C(C(=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-])C#N
InChI
InChI=1S/C13H10N2O3S/c14-9-11-5-1-2-6-12(11)10-19(17,18)13-7-3-4-8-15(13)16/h1-8H,10H2
InChIKey
RNMPZXUOLKFXBT-UHFFFAOYSA-N
Compound name
2-[(1-oxidopyridin-1-ium-2-yl)sulfonylmethyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

274.0412 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.04848 172.0
[M+Na]+ 297.03042 182.5
[M-H]- 273.03392 175.8
[M+NH4]+ 292.07502 184.5
[M+K]+ 313.00436 172.7
[M+H-H2O]+ 257.03846 162.2
[M+HCOO]- 319.03940 185.1
[M+CH3COO]- 333.05505 195.7
[M+Na-2H]- 295.01587 176.8
[M]+ 274.04065 166.5
[M]- 274.04175 166.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe